Monte Carlo Phase Diagram of Symmetric Diblock Copolymer in Selective Solvent
S. Wołoszczuk1 , M. Banaszak1 , P. Knychała1 , M. Radosz2
1 Faculty of Physics, Adam Mickiewicz University, Umultowska 85, 61-614, Poznan, Poland
2 Department of Chemical and Petroleum Engineering University of Wyoming, Laramie, WY 82071-3295, USA
Macromolecules, 41 (15), 5945-5951 (2008)
With a lattice Monte Carlo method, we investigate 16-16 symmetric diblock in selective solvent, A-b-B/A, at 10 volume fractions from 1.0 to 0.1, and for each volume fraction, we perform simulations at up to 54 temperatures, using simulation boxes of different sizes. We report temperature dependencies for a number of quantities such as energy, specific heat, and mean-squared end-to-end distances and construct a phase diagram using the thermodynamic and structural quantities as well as snapshots of the selected configurations. The simulated phase diagram is compared with the experimental data of Lodge and co-workers for nearly symmetric poly(styreneb-isoprene) mixed with dimethyl phthalate.